N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide

C21H16F3N3O2 — CID 156609884

IUPACN-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
SMILES[H]/N=C(/NC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)17-9-10-18(28)27(13-17)12-14-5-4-8-16(11-14)20(29)26-19(25)15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,25,26,29)
InChIKeyKQPNDNOBHFEJNS-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.67
Rot. Bonds4

About N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide

N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide (PubChem CID 156609884) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide.

Molecular Properties

Compound NameN-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
PubChem CID156609884
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC NameN-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
SMILES[H]/N=C(/NC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)17-9-10-18(28)27(13-17)12-14-5-4-8-16(11-14)20(29)26-19(25)15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,25,26,29)
InChIKeyKQPNDNOBHFEJNS-UHFFFAOYSA-N
XLogP3.67
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The IUPAC name of N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide (CID 156609884) is N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide.
What is the SMILES notation for N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The canonical SMILES for N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide is [H]/N=C(/NC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1.
What is the InChIKey of N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The InChIKey is KQPNDNOBHFEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)17-9-10-18(28)27(13-17)12-14-5-4-8-16(11-14)20(29)26-19(25)15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,25,26,29).
What are the key properties of N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide has a molecular weight of 399.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide is sourced from PubChem (CID 156609884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).